2-[[1-(2,5-difluorophenyl)sulfonylpyrrolidin-2-yl]methyl]triazole

C13H14F2N4O2S — CID 126852616

IUPAC2-[[1-(2,5-difluorophenyl)sulfonylpyrrolidin-2-yl]methyl]triazole
SMILESO=S(=O)(c1cc(F)ccc1F)N1CCCC1Cn1nccn1
InChIInChI=1S/C13H14F2N4O2S/c14-10-3-4-12(15)13(8-10)22(20,21)18-7-1-2-11(18)9-19-16-5-6-17-19/h3-6,8,11H,1-2,7,9H2
InChIKeyNACZCNIPSSVLDV-UHFFFAOYSA-N
MW328.34 g/mol
LogP1.41
Rot. Bonds4

About 2-[[1-(2,5-difluorophenyl)sulfonylpyrrolidin-2-yl]methyl]triazole

2-[[1-(2,5-difluorophenyl)sulfonylpyrrolidin-2-yl]methyl]triazole (PubChem CID 126852616) has the molecular formula C13H14F2N4O2S and a molecular weight of 328.34 g/mol. Its IUPAC name is 2-[[1-(2,5-difluorophenyl)sulfonylpyrrolidin-2-yl]methyl]triazole.

Molecular Properties

Compound Name2-[[1-(2,5-difluorophenyl)sulfonylpyrrolidin-2-yl]methyl]triazole
PubChem CID126852616
Molecular FormulaC13H14F2N4O2S
Molecular Weight328.34 g/mol
Exact Mass328.08
IUPAC Name2-[[1-(2,5-difluorophenyl)sulfonylpyrrolidin-2-yl]methyl]triazole
SMILESO=S(=O)(c1cc(F)ccc1F)N1CCCC1Cn1nccn1
InChIInChI=1S/C13H14F2N4O2S/c14-10-3-4-12(15)13(8-10)22(20,21)18-7-1-2-11(18)9-19-16-5-6-17-19/h3-6,8,11H,1-2,7,9H2
InChIKeyNACZCNIPSSVLDV-UHFFFAOYSA-N
XLogP1.41
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.34
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(chloromethyl)-1-(2,5-difluorophenyl)sulfonylpyrrolidine
CID 63397513
2-(chloromethyl)-1-(2,5-difluorophenyl)sulfonylazepane
CID 116639751
2-(2-bromoethyl)-1-(2,5-difluorophenyl)sulfonylpiperidine
CID 80671795
2-[1-(2,5-difluorophenyl)sulfonylpiperidin-2-yl]acetic acid
CID 61010119
[(2S)-1-(2-bromo-5-fluorophenyl)sulfonylpyrrolidin-2-yl]methanamine
CID 124701057
[1-(2-chloro-5-fluorophenyl)sulfonylpyrrolidin-2-yl]methanamine
CID 115752536
3-[1-(5-fluoro-2-methylphenyl)sulfonylpyrrolidin-2-yl]propan-1-amine
CID 63767384
1-[1-(2-fluoro-5-methylphenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine
CID 115316506
4-fluoro-2-(2-propylpiperidin-1-yl)sulfonylaniline
CID 83052783
[1-(2,5-difluorophenyl)sulfonyl-4-methylpiperidin-2-yl]methanamine
CID 103441489
1-[1-(2,4-difluorophenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine;hydrochloride
CID 119990956
[1-(2,4-difluorophenyl)sulfonylpiperidin-2-yl]methanamine;hydrochloride
CID 119969239

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2,5-difluorophenyl)sulfonylpyrrolidin-2-yl]methyl]triazole?
The IUPAC name of 2-[[1-(2,5-difluorophenyl)sulfonylpyrrolidin-2-yl]methyl]triazole (CID 126852616) is 2-[[1-(2,5-difluorophenyl)sulfonylpyrrolidin-2-yl]methyl]triazole.
What is the SMILES notation for 2-[[1-(2,5-difluorophenyl)sulfonylpyrrolidin-2-yl]methyl]triazole?
The canonical SMILES for 2-[[1-(2,5-difluorophenyl)sulfonylpyrrolidin-2-yl]methyl]triazole is O=S(=O)(c1cc(F)ccc1F)N1CCCC1Cn1nccn1.
What is the InChIKey of 2-[[1-(2,5-difluorophenyl)sulfonylpyrrolidin-2-yl]methyl]triazole?
The InChIKey is NACZCNIPSSVLDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N4O2S/c14-10-3-4-12(15)13(8-10)22(20,21)18-7-1-2-11(18)9-19-16-5-6-17-19/h3-6,8,11H,1-2,7,9H2.
What are the key properties of 2-[[1-(2,5-difluorophenyl)sulfonylpyrrolidin-2-yl]methyl]triazole?
2-[[1-(2,5-difluorophenyl)sulfonylpyrrolidin-2-yl]methyl]triazole has a molecular weight of 328.34 g/mol, XLogP of 1.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2,5-difluorophenyl)sulfonylpyrrolidin-2-yl]methyl]triazole is sourced from PubChem (CID 126852616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).